Toxtree60 provides basic toxicity evaluations, generally in the form of a binary “toxic” or “non-toxic” format, or a simple ranked format, usually with three to five hazard rankings.61 The Toxtree models include the two Cramer’s rule sets,46 Verhaar’s schema,50 the ISS decision trees, structural alerts for the in vivo micronucleus assay (a predictor of genetic toxicity), and the binding alerts trees.
Chemaxon Suite (Marvin Sketch and Metabolizer) (www.chemaxon.com/)
The Marvin Sketch and Marvin Space62 are useful for creating, viewing, and editing chemical structure files. in addition to its drawing function, Marvin Sketch also includes models for calculating a variety of physicochemical properties with assessment utility for bioavailability: pKa, logp, logD, aqueous solubility, H-bond donor/acceptor, and polar surface area. the metabolizer program included in the Chemaxon suite provides metabolism predictions.
An online tool powered by Chemaxon’s predictive algorithms, Chemicalize63 can be used to generate an array of physicochemical properties and a few drug-likeness parameters. The data are easily exported and the layout allows a user to view multiple predictions at the same time. The interface allows the user to quickly modify chemical structures and generate physicochemical parameters.